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Showing structure for CHEM019403: 4'-tert-Butyl-2',6'-dimethylacetophenone
74879 -OEChem-10091914073D 35 35 0 0 0 0 0 0 0999 V2000 3.5096 -0.0026 1.1263 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8625 -0.0027 -0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3249 -0.0028 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3656 0.7243 -1.2859 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3982 0.7267 1.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4876 -1.4161 -0.0268 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6737 1.2052 0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6738 -1.2108 0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7211 1.2050 0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7210 -1.2109 0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4184 -0.0030 0.0353 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4404 2.5148 0.0352 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4401 -2.5207 0.0355 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8775 -0.0032 0.0541 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6582 -0.0034 -1.2528 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4601 0.6994 -1.3460 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0708 1.7791 -1.3083 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9719 0.2530 -2.1944 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1043 1.7816 1.2588 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4939 0.7016 1.2631 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0279 0.2573 2.1502 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5833 -1.3557 -0.0405 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1966 -1.9903 -0.9143 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2189 -1.9888 0.8687 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2111 2.1478 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1805 -2.1674 0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0856 2.5942 0.9163 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0463 2.6257 -0.8699 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7460 3.3615 0.0675 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0880 -2.5986 0.9148 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7474 -3.3687 0.0711 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0438 -2.6324 -0.8711 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2795 0.8945 -1.3003 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9752 -0.0039 -2.1069 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2802 -0.9008 -1.2997 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 9 1 0 0 0 0 7 25 1 0 0 0 0 8 10 2 0 0 0 0 8 26 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 15 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 74879 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 14 1 -0.57 10 -0.14 11 0.09 12 0.14 13 0.14 14 0.42 15 0.06 2 0.14 25 0.15 26 0.15 3 -0.14 7 -0.15 8 -0.15 9 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 1 acceptor 4 2 4 5 6 hydrophobe 6 3 7 8 9 10 11 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 15 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 2 > <PUBCHEM_CONFORMER_ID> 0001247F00000001 > <PUBCHEM_MMFF94_ENERGY> 55.8109 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 10219947 1 18409726253349734944 10967382 1 18338516343890072923 10980938 120 18410010996585905450 11132069 177 18409441479790700658 11471102 20 18410289190428836389 12032990 46 18413113857228112486 12251169 10 18341342128103279521 124424 183 17676474026191817321 12654215 9 18262509295621826836 12932764 1 18040713692827387961 13140716 1 18266740357967574017 13221675 6 18411982455299293687 13380536 305 18338242677564950004 13581323 91 15213030366063812427 14144814 61 18413106139177000531 14178342 30 18342452625883196811 14289901 80 16009038322909664768 14911166 2 18410858767437667868 14993402 34 18410296930033750348 15042514 8 16031272239283686147 15309172 13 18410858754605695187 15536298 74 18200878503599884992 16945 1 18410855447285568361 17844478 74 17894641335631539149 18186145 218 18412829113649498660 19026448 4 16272210781930218106 19026448 5 16225763017016128286 193761 8 17690279309590884048 200 152 18130495436312716695 20201158 50 18335697226436651411 20233049 118 18187362130087548476 20281475 54 18409170986839650435 20511035 2 17972605651919940870 20645476 183 17677062359776796830 20645477 70 18270395113771329391 21501502 16 18122905605512625574 2334 1 17978227484621097448 23402539 116 18272371941246545958 23402655 69 18267002983277367197 23419403 2 15450494984786175616 23463225 33 18334571305150028434 23493267 7 17458629973360682728 23559900 14 18263640663571189342 25 1 18334581226112817583 2748010 2 18121500416772778604 528886 8 18411696590823789090 53812653 166 18342171167933049480 63268167 104 18410291363793038483 633830 44 18202571682681623492 7364860 26 18057045933094188696 7832392 63 18129389202554902161 81228 2 17039501393624075651 8809292 202 18115029739715627587 > <PUBCHEM_SHAPE_MULTIPOLES> 302.82 6.29 2.08 0.99 1.13 0.15 -0.08 0.05 -0.38 -0.61 0.07 0.13 -0.16 -0.01 > <PUBCHEM_SHAPE_SELFOVERLAP> 625.691 > <PUBCHEM_SHAPE_VOLUME> 177.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM019403: 4'-tert-Butyl-2',6'-dimethylacetophenone
